@MOLECULE pentadecanoic acid 47 46 0 0 0 SMALL USER_CHARGES @ATOM 1 O -8.7334 -0.5398 -0.0281 O.3 1 UNL11111111 -0.5753 2 O -7.7091 1.4366 -0.0521 O.2 1 UNL11111111 -0.5058 3 C 1.1763 -0.5550 0.0046 C.3 1 UNL11111111 -0.2733 4 C 2.4188 0.3458 0.0252 C.3 1 UNL11111111 -0.2722 5 C -0.1031 0.2881 0.0501 C.3 1 UNL11111111 -0.2729 6 C 3.6995 -0.4963 -0.0334 C.3 1 UNL11111111 -0.2719 7 C -1.3502 -0.6049 0.0395 C.3 1 UNL11111111 -0.2761 8 C 4.9417 0.4031 0.0025 C.3 1 UNL11111111 -0.2720 9 C -2.6202 0.2547 0.0523 C.3 1 UNL11111111 -0.2704 10 C 6.2224 -0.4396 -0.0438 C.3 1 UNL11111111 -0.2747 11 C -3.8758 -0.6247 0.0295 C.3 1 UNL11111111 -0.2712 12 C 7.4646 0.4592 0.0021 C.3 1 UNL11111111 -0.2721 13 C -5.1359 0.2464 0.0233 C.3 1 UNL11111111 -0.2565 14 C 8.7474 -0.3819 -0.0391 C.3 1 UNL11111111 -0.2510 15 C -6.3958 -0.6230 -0.0033 C.3 1 UNL11111111 -0.3479 16 C 9.9867 0.5117 0.0090 C.3 1 UNL11111111 -0.4398 17 C -7.6156 0.2386 -0.0299 C.2 1 UNL11111111 0.6469 18 H 1.2016 -1.2533 0.8611 H 1 UNL11111111 0.1363 19 H 1.1821 -1.1862 -0.9031 H 1 UNL11111111 0.1364 20 H 2.4180 0.9713 0.9373 H 1 UNL11111111 0.1368 21 H 2.3904 1.0508 -0.8265 H 1 UNL11111111 0.1368 22 H -0.1287 0.9802 -0.8108 H 1 UNL11111111 0.1374 23 H -0.1046 0.9268 0.9537 H 1 UNL11111111 0.1375 24 H 3.7233 -1.2089 0.8121 H 1 UNL11111111 0.1363 25 H 3.7055 -1.1136 -0.9509 H 1 UNL11111111 0.1363 26 H -1.3393 -1.2827 0.9119 H 1 UNL11111111 0.1360 27 H -1.3402 -1.2597 -0.8525 H 1 UNL11111111 0.1363 28 H 4.9316 1.0267 0.9160 H 1 UNL11111111 0.1367 29 H 4.9220 1.1100 -0.8478 H 1 UNL11111111 0.1366 30 H -2.6181 0.9389 -0.8174 H 1 UNL11111111 0.1395 31 H -2.6250 0.9043 0.9482 H 1 UNL11111111 0.1392 32 H 6.2386 -1.1512 0.8026 H 1 UNL11111111 0.1363 33 H 6.2359 -1.0578 -0.9606 H 1 UNL11111111 0.1362 34 H -3.8586 -1.2815 -0.8605 H 1 UNL11111111 0.1376 35 H -3.8787 -1.2994 0.9060 H 1 UNL11111111 0.1375 36 H 7.4500 1.0804 0.9168 H 1 UNL11111111 0.1365 37 H 7.4512 1.1687 -0.8459 H 1 UNL11111111 0.1365 38 H -5.1268 0.9300 -0.8493 H 1 UNL11111111 0.1542 39 H -5.1496 0.9102 0.9108 H 1 UNL11111111 0.1531 40 H 8.7608 -1.0931 0.8083 H 1 UNL11111111 0.1335 41 H 8.7640 -1.0020 -0.9553 H 1 UNL11111111 0.1335 42 H -6.3936 -1.3003 -0.8857 H 1 UNL11111111 0.1813 43 H -6.4302 -1.3010 0.8780 H 1 UNL11111111 0.1813 44 H 10.0190 1.1979 -0.8446 H 1 UNL11111111 0.1423 45 H 10.0076 1.1189 0.9209 H 1 UNL11111111 0.1424 46 H 10.9065 -0.0830 -0.0115 H 1 UNL11111111 0.1400 47 H -9.5762 -0.0257 -0.0458 H 1 UNL11111111 0.3559 @BOND 1 33 10 1 2 41 14 1 3 25 6 1 4 19 3 1 5 42 15 1 6 34 11 1 7 27 7 1 8 38 13 1 9 29 8 1 10 37 12 1 11 44 16 1 12 21 4 1 13 30 9 1 14 22 5 1 15 2 17 2 16 47 1 1 17 10 12 1 18 10 8 1 19 10 32 1 20 14 12 1 21 14 16 1 22 14 40 1 23 6 8 1 24 6 4 1 25 6 24 1 26 17 1 1 27 17 15 1 28 46 16 1 29 15 13 1 30 15 43 1 31 12 36 1 32 8 28 1 33 3 4 1 34 3 5 1 35 3 18 1 36 16 45 1 37 13 11 1 38 13 39 1 39 4 20 1 40 11 9 1 41 11 35 1 42 7 5 1 43 7 9 1 44 7 26 1 45 5 23 1 46 9 31 1